About 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (PubChem CID 118697072) has the molecular formula C26H17ClF3N3O
and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.
Molecular Properties
| Compound Name | 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole |
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| PubChem CID | 118697072 |
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| Molecular Formula | C26H17ClF3N3O |
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| Molecular Weight | 479.89 g/mol |
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| Exact Mass | 479.10 |
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| IUPAC Name | 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole |
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| SMILES | [O-][n+]1cc(-c2c(F)ccc(Cl)c2F)ccc1C(Cc1ccccc1)c1nc2ccc(F)cc2[nH]1 |
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| InChI | InChI=1S/C26H17ClF3N3O/c27-19-8-9-20(29)24(25(19)30)16-6-11-23(33(34)14-16)18(12-15-4-2-1-3-5-15)26-31-21-10-7-17(28)13-22(21)32-26/h1-11,13-14,18H,12H2,(H,31,32) |
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| InChIKey | QSTULHPEWUHTQS-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 55.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.89 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (CID 118697072) is 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is [O-][n+]1cc(-c2c(F)ccc(Cl)c2F)ccc1C(Cc1ccccc1)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?
The InChIKey is QSTULHPEWUHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O/c27-19-8-9-20(29)24(25(19)30)16-6-11-23(33(34)14-16)18(12-15-4-2-1-3-5-15)26-31-21-10-7-17(28)13-22(21)32-26/h1-11,13-14,18H,12H2,(H,31,32).
What are the key properties of 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?
2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole has a molecular weight of 479.89 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 118697072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).